# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:46:30 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C(=O)CCC(O)=O)c(O)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 HMZ  HMZ  '4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid'  ligand  27  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HMZ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 HMZ  CAA   C  CH3    0  -0.441   4.9998   2.0512  -0.0458
 HMZ  OAB   O  O      0  -0.607  -4.1218   1.8571   0.2401
 HMZ  OAC   O  O      0  -0.475  -1.0721  -2.0257   0.1101
 HMZ  OAD   O  OC    -1  -0.628  -5.5723   0.2360  -0.2375
 HMZ  OAE   O  OH1    0  -0.630   1.3867  -2.6593   0.1212
 HMZ  CAF   C  CR16   0  -0.391   2.2760   1.3723  -0.0159
 HMZ  CAG   C  CR16   0  -0.280   0.9623   0.9574   0.0038
 HMZ  CAH   C  CR16   0  -0.445   2.9663  -0.9473   0.0570
 HMZ  CAI   C  CH2    0  -0.584  -3.3002  -0.3764  -0.0093
 HMZ  CAJ   C  CH2    0  -0.571  -1.8991   0.2042   0.0410
 HMZ  OAK   O  O2     0  -0.461   4.5952   0.6934  -0.0083
 HMZ  CAL   C  C      0   0.420  -4.4263   0.6734  -0.0060
 HMZ  CAM   C  C      0   0.447  -0.8014  -0.8249   0.0677
 HMZ  CAN   C  CR6    0   0.410   3.2904   0.4048   0.0102
 HMZ  CAO   C  CR6    0   0.385   1.6389  -1.3534   0.0765
 HMZ  CAP   C  CR6    0  -0.186   0.5981  -0.3916   0.0489
 HMZ  HAA   H  HCH3   0   0.235   4.6451   2.5551  -0.9477
 HMZ  HAAA  H  HCH3   0   0.235   4.6522   2.6016   0.8311
 HMZ  HAAB  H  HCH3   0   0.265   6.0865   2.0463  -0.0504
 HMZ  HOAE  H  HOH1   0   0.476   0.4042  -2.7608   0.1292
 HMZ  HAF   H  HCR6   0   0.284   2.4946   2.4297  -0.0526
 HMZ  HAG   H  HCR6   0   0.274   0.1945   1.7181  -0.0171
 HMZ  HAH   H  HCR6   0   0.273   3.7532  -1.6912   0.0778
 HMZ  HAI   H  HCH2   0   0.228  -3.4165  -1.0116  -0.8911
 HMZ  HAIA  H  HCH2   0   0.235  -3.4604  -1.0414   0.8452
 HMZ  HAJ   H  HCH2   0   0.263  -1.7318   0.8682  -0.8120
 HMZ  HAJA  H  HCH2   0   0.268  -1.7858   0.8466   0.9192

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 HMZ  CAA  OAK   single    1.417  0.020  1.417
 HMZ  OAB  CAL   deloc     1.247  0.020  1.247
 HMZ  OAC  CAM   double    1.232  0.020  1.232
 HMZ  OAD  CAL   deloc     1.248  0.020  1.248
 HMZ  OAE  CAO   single    1.331  0.020  1.331
 HMZ  CAF  CAG   aromatic  1.378  0.020  1.378
 HMZ  CAF  CAN   aromatic  1.402  0.020  1.402
 HMZ  CAG  CAP   aromatic  1.398  0.020  1.398
 HMZ  CAH  CAN   aromatic  1.391  0.020  1.391
 HMZ  CAH  CAO   aromatic  1.388  0.020  1.388
 HMZ  CAI  CAJ   single    1.517  0.020  1.517
 HMZ  CAI  CAL   single    1.540  0.020  1.540
 HMZ  CAJ  CAM   single    1.505  0.020  1.505
 HMZ  OAK  CAN   single    1.336  0.020  1.336
 HMZ  CAM  CAP   single    1.465  0.020  1.465
 HMZ  CAO  CAP   aromatic  1.417  0.020  1.417
 HMZ  CAA  HAA   single    0.970  0.020  1.090
 HMZ  CAA  HAAA  single    0.970  0.020  1.090
 HMZ  CAA  HAAB  single    0.970  0.020  1.090
 HMZ  OAE  HOAE  single    0.850  0.020  0.980
 HMZ  CAF  HAF   single    0.930  0.020  1.080
 HMZ  CAG  HAG   single    0.930  0.020  1.080
 HMZ  CAH  HAH   single    0.930  0.020  1.080
 HMZ  CAI  HAI   single    0.970  0.020  1.090
 HMZ  CAI  HAIA  single    0.970  0.020  1.090
 HMZ  CAJ  HAJ   single    0.970  0.020  1.090
 HMZ  CAJ  HAJA  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HMZ  HAAB  CAA  HAAA  108.90  3.000
 HMZ  HAAB  CAA  HAA   108.86  3.000
 HMZ  HAAA  CAA  HAA   109.10  3.000
 HMZ  HAAB  CAA  OAK   106.33  3.000
 HMZ  HAAA  CAA  OAK   111.76  3.000
 HMZ  HAA   CAA  OAK   111.78  3.000
 HMZ  HOAE  OAE  CAO   106.83  3.000
 HMZ  HAF   CAF  CAN   121.98  3.000
 HMZ  HAF   CAF  CAG   119.22  3.000
 HMZ  CAN   CAF  CAG   118.80  3.000
 HMZ  HAG   CAG  CAP   119.64  3.000
 HMZ  HAG   CAG  CAF   117.71  3.000
 HMZ  CAP   CAG  CAF   122.65  3.000
 HMZ  HAH   CAH  CAO   119.58  3.000
 HMZ  HAH   CAH  CAN   119.93  3.000
 HMZ  CAO   CAH  CAN   120.50  3.000
 HMZ  HAIA  CAI  HAI   105.13  3.000
 HMZ  HAIA  CAI  CAL   107.79  3.000
 HMZ  HAI   CAI  CAL   108.68  3.000
 HMZ  HAIA  CAI  CAJ   109.98  3.000
 HMZ  HAI   CAI  CAJ   110.33  3.000
 HMZ  CAL   CAI  CAJ   114.48  3.000
 HMZ  HAJA  CAJ  HAJ   104.70  3.000
 HMZ  HAJA  CAJ  CAM   108.16  3.000
 HMZ  HAJ   CAJ  CAM   108.50  3.000
 HMZ  HAJA  CAJ  CAI   110.30  3.000
 HMZ  HAJ   CAJ  CAI   110.35  3.000
 HMZ  CAM   CAJ  CAI   114.36  3.000
 HMZ  CAN   OAK  CAA   119.07  3.000
 HMZ  CAI   CAL  OAD   115.61  3.000
 HMZ  CAI   CAL  OAB   117.98  3.000
 HMZ  OAD   CAL  OAB   126.41  3.000
 HMZ  CAP   CAM  CAJ   119.62  3.000
 HMZ  CAP   CAM  OAC   119.92  3.000
 HMZ  CAJ   CAM  OAC   120.46  3.000
 HMZ  OAK   CAN  CAH   115.96  3.000
 HMZ  OAK   CAN  CAF   123.86  3.000
 HMZ  CAH   CAN  CAF   120.18  3.000
 HMZ  CAP   CAO  CAH   120.23  3.000
 HMZ  CAP   CAO  OAE   121.83  3.000
 HMZ  CAH   CAO  OAE   117.95  3.000
 HMZ  CAO   CAP  CAM   120.03  3.000
 HMZ  CAO   CAP  CAG   117.65  3.000
 HMZ  CAM   CAP  CAG   122.32  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HMZ  CONST_01  CAO  CAP  CAG  CAF     0.00   0.0  0
 HMZ  CONST_02  CAO  CAH  CAN  CAF     0.00   0.0  0
 HMZ  CONST_03  CAH  CAN  CAF  CAG     0.00   0.0  0
 HMZ  CONST_04  CAH  CAO  CAP  CAG     0.00   0.0  0
 HMZ  CONST_05  CAP  CAG  CAF  CAN     0.00   0.0  0
 HMZ  CONST_06  CAP  CAO  CAH  CAN     0.00   0.0  0
 HMZ  CONST_07  CAN  CAH  CAO  OAE   180.00   0.0  0
 HMZ  CONST_08  CAG  CAP  CAO  OAE   180.00   0.0  0
 HMZ  CONST_09  CAM  CAP  CAG  CAF   180.00   0.0  0
 HMZ  CONST_10  OAK  CAN  CAF  CAG   180.00   0.0  0
 HMZ  CONST_11  CAM  CAP  CAO  CAH   180.00   0.0  0
 HMZ  CONST_12  CAO  CAH  CAN  OAK   180.00   0.0  0
 HMZ  CONST_13  HAH  CAH  CAN  CAF   180.00   0.0  0
 HMZ  CONST_14  HAF  CAF  CAN  CAH   180.00   0.0  0
 HMZ  CONST_15  HAG  CAG  CAF  CAN   180.00   0.0  0
 HMZ  Var_01    CAF  CAN  OAK  CAA     0.52  30.0  2
 HMZ  Var_02    CAG  CAP  CAM  OAC  -179.87  30.0  2
 HMZ  Var_03    CAP  CAM  CAJ  CAI   176.95  30.0  3
 HMZ  Var_04    HAA  CAA  OAK  CAN   -61.58  30.0  3
 HMZ  Var_05    CAJ  CAI  CAL  OAB   -10.70  30.0  2
 HMZ  Var_06    CAM  CAJ  CAI  CAL   178.74  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HMZ  plan-1  OAE  0.020
 HMZ  plan-1  CAF  0.020
 HMZ  plan-1  CAG  0.020
 HMZ  plan-1  CAH  0.020
 HMZ  plan-1  OAK  0.020
 HMZ  plan-1  CAM  0.020
 HMZ  plan-1  CAN  0.020
 HMZ  plan-1  CAO  0.020
 HMZ  plan-1  CAP  0.020
 HMZ  plan-1  HAF  0.020
 HMZ  plan-1  HAG  0.020
 HMZ  plan-1  HAH  0.020
 HMZ  plan-2  OAC  0.020
 HMZ  plan-2  CAJ  0.020
 HMZ  plan-2  CAM  0.020
 HMZ  plan-2  CAP  0.020
 HMZ  plan-3  OAB  0.020
 HMZ  plan-3  OAD  0.020
 HMZ  plan-3  CAI  0.020
 HMZ  plan-3  CAL  0.020

